(3aS,6aS)-2-(dimethylcarbamoyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 484317
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1ccc(SC)cc1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4S/c1-20(2)18(26)22-10-14-9-21(11-19(14,12-22)17(24)25)16(23)8-13-4-6-15(27-3)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: KBNVZKKPRXABHO-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-{[4-(methylthio)phenyl]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.165436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8742671
• LogD (pH = 7.4): -2.579489
• Log P: 0.47718883
• 摩尔折射率: 104.151 cm^3
• 极化性: 39.968254 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.48
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4